3-[N-(benzenesulfonyl)-2-methyl-4-nitroanilino]propanoic acid

C16H16N2O6S — CID 50894165

IUPAC3-[N-(benzenesulfonyl)-2-methyl-4-nitroanilino]propanoic acid
SMILESCc1cc([N+](=O)[O-])ccc1N(CCC(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H16N2O6S/c1-12-11-13(18(21)22)7-8-15(12)17(10-9-16(19)20)25(23,24)14-5-3-2-4-6-14/h2-8,11H,9-10H2,1H3,(H,19,20)
InChIKeyYLDALDUCDAIDBA-UHFFFAOYSA-N
MW364.38 g/mol
LogP2.57
Rot. Bonds7

About 3-[N-(benzenesulfonyl)-2-methyl-4-nitroanilino]propanoic acid

3-[N-(benzenesulfonyl)-2-methyl-4-nitroanilino]propanoic acid (PubChem CID 50894165) has the molecular formula C16H16N2O6S and a molecular weight of 364.38 g/mol. Its IUPAC name is 3-[N-(benzenesulfonyl)-2-methyl-4-nitroanilino]propanoic acid.

Molecular Properties

Compound Name3-[N-(benzenesulfonyl)-2-methyl-4-nitroanilino]propanoic acid
PubChem CID50894165
Molecular FormulaC16H16N2O6S
Molecular Weight364.38 g/mol
Exact Mass364.07
IUPAC Name3-[N-(benzenesulfonyl)-2-methyl-4-nitroanilino]propanoic acid
SMILESCc1cc([N+](=O)[O-])ccc1N(CCC(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H16N2O6S/c1-12-11-13(18(21)22)7-8-15(12)17(10-9-16(19)20)25(23,24)14-5-3-2-4-6-14/h2-8,11H,9-10H2,1H3,(H,19,20)
InChIKeyYLDALDUCDAIDBA-UHFFFAOYSA-N
XLogP2.57
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[N-(benzenesulfonyl)-2-methylanilino]propanoic acid
CID 50889530
3-(2,4,6-trimethyl-N-(3-nitrophenyl)sulfonylanilino)propanoic acid
CID 50892323
3-(2-methoxy-N-(3-nitrophenyl)sulfonylanilino)propanoic acid
CID 50891591
3-(2-iodo-N-(3-nitrophenyl)sulfonylanilino)propanoic acid
CID 50891292
methyl 2-(2-methyl-N-(4-methylphenyl)sulfonyl-4-nitroanilino)acetate
CID 50894197
2-(2-methyl-N-(3-nitrophenyl)sulfonylanilino)acetic acid
CID 50890046
2-(4-chloro-2-methyl-N-(4-nitrophenyl)sulfonylanilino)acetic acid
CID 100527380
3-[N-(benzenesulfonyl)-2,3-dimethylanilino]propanoic acid
CID 50891386
3-(4-bromo-2-chloro-N-(3-nitrophenyl)sulfonylanilino)propanoic acid
CID 50893387
2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-(2-methoxy-5-nitrophenyl)acetamide
CID 126147020
4-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)butanoic acid
CID 50891803
3-(N-(3,4-dichlorophenyl)sulfonyl-2,4-dimethylanilino)propanoic acid
CID 50891652

Frequently Asked Questions

What is the IUPAC name of 3-[N-(benzenesulfonyl)-2-methyl-4-nitroanilino]propanoic acid?
The IUPAC name of 3-[N-(benzenesulfonyl)-2-methyl-4-nitroanilino]propanoic acid (CID 50894165) is 3-[N-(benzenesulfonyl)-2-methyl-4-nitroanilino]propanoic acid.
What is the SMILES notation for 3-[N-(benzenesulfonyl)-2-methyl-4-nitroanilino]propanoic acid?
The canonical SMILES for 3-[N-(benzenesulfonyl)-2-methyl-4-nitroanilino]propanoic acid is Cc1cc([N+](=O)[O-])ccc1N(CCC(=O)O)S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-[N-(benzenesulfonyl)-2-methyl-4-nitroanilino]propanoic acid?
The InChIKey is YLDALDUCDAIDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O6S/c1-12-11-13(18(21)22)7-8-15(12)17(10-9-16(19)20)25(23,24)14-5-3-2-4-6-14/h2-8,11H,9-10H2,1H3,(H,19,20).
What are the key properties of 3-[N-(benzenesulfonyl)-2-methyl-4-nitroanilino]propanoic acid?
3-[N-(benzenesulfonyl)-2-methyl-4-nitroanilino]propanoic acid has a molecular weight of 364.38 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(benzenesulfonyl)-2-methyl-4-nitroanilino]propanoic acid is sourced from PubChem (CID 50894165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).